Molecule

ID:53782

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅N₃O₄
Molecular Mass
407.4623
Exact Mass
407.1845063
Charge
0
InChI
InChI=1S/C23H25N3O4/c1-16-14-20(24-22(28)29-15-17-10-6-5-7-11-17)25-26(16)19-13-9-8-12-18(19)21(27)30-23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25,28)
InChIKey
VARLGIVRKZZUDL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nn(c(c1)C)c1ccccc1C(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
n1(nc(cc1C)NC(=O)OCc1ccccc1)c1c(C(=O)OC(C)(C)C)cccc1
Calculated Properties
JChem
Acid pKa
12.6121435
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.4919844
LogD (pH = 7.4)
5.4919915
Log P
5.4919944
Molar Refractivity
116.813
Polarizability
44.282265
Polar Surface Area
82.45
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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